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BDBM606726

E3L030111
Internal ID: BDB030111
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030111/BDB030111.sdf
Basic Properties
Compound ID
E3L030111
Internal ID
BDB030111
Molecular formula
C19H17ClFN5O4S
Molecular weight
465.894000
Exact mass
465.067381
XLogP
2.4613
TPSA
122.1900
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
YWBWKLIHTRHBCN-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccccc1S(=O)(=O)NNC(=O)c1cc(-c2cn(C)cn2)cc(Cl)c1F
Aliases
BDBM606726 (preferred) N-[2-[[[3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)benzoyl]amino]sulfamoyl]phenyl]acetamide (source_name) BDBM606726 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM606726 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606726 Open - 10.7270/Q28G8QTD
PubChem CID168474460 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccccc1S(=O)(=O)NNC(=O)c1cc(-c2cn(C)cn2)cc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030111/BDB030111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030111/BDB030111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030111/BDB030111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030111/BDB030111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030111/BDB030111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606726 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1